1-(2H-1,3-benzodioxole-5-carbonyl)-3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 331438
• Molecular Formular: C22H20ClN3O3
• Molecular Mass: 409.8655
• Monoisotopic Mass: 409.1193192
• SMILES: c1(c(C2CN(C(=O)c3cc4c(OCO4)cc3)CCC2)[nH]nc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20ClN3O3/c23-17-5-1-3-14(9-17)18-11-24-25-21(18)16-4-2-8-26(12-16)22(27)15-6-7-19-20(10-15)29-13-28-19/h1,3,5-7,9-11,16H,2,4,8,12-13H2,(H,24,25)
• InChIKey: QZTAXKQRFZSOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3-[4-(3-chlorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0642805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6046534
• LogD (pH = 7.4): 3.6047182
• Log P: 3.6047192
• Molar Refractivity: 110.9664 cm^3
• Polarizability: 43.3163 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -5.98
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3